ethyl 2-[N-[(2,4-difluorophenyl)methyl]-2-methyl-4-nitroanilino]prop-2-enoate

C19H18F2N2O4 — CID 142911447

IUPACethyl 2-[N-[(2,4-difluorophenyl)methyl]-2-methyl-4-nitroanilino]prop-2-enoate
SMILESC=C(C(=O)OCC)N(Cc1ccc(F)cc1F)c1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C19H18F2N2O4/c1-4-27-19(24)13(3)22(11-14-5-6-15(20)10-17(14)21)18-8-7-16(23(25)26)9-12(18)2/h5-10H,3-4,11H2,1-2H3
InChIKeyWVYYMRGRJYJJIS-UHFFFAOYSA-N
MW376.36 g/mol
LogP4.26
Rot. Bonds7

About ethyl 2-[N-[(2,4-difluorophenyl)methyl]-2-methyl-4-nitroanilino]prop-2-enoate

ethyl 2-[N-[(2,4-difluorophenyl)methyl]-2-methyl-4-nitroanilino]prop-2-enoate (PubChem CID 142911447) has the molecular formula C19H18F2N2O4 and a molecular weight of 376.36 g/mol. Its IUPAC name is ethyl 2-[N-[(2,4-difluorophenyl)methyl]-2-methyl-4-nitroanilino]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[N-[(2,4-difluorophenyl)methyl]-2-methyl-4-nitroanilino]prop-2-enoate
PubChem CID142911447
Molecular FormulaC19H18F2N2O4
Molecular Weight376.36 g/mol
Exact Mass376.12
IUPAC Nameethyl 2-[N-[(2,4-difluorophenyl)methyl]-2-methyl-4-nitroanilino]prop-2-enoate
SMILESC=C(C(=O)OCC)N(Cc1ccc(F)cc1F)c1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C19H18F2N2O4/c1-4-27-19(24)13(3)22(11-14-5-6-15(20)10-17(14)21)18-8-7-16(23(25)26)9-12(18)2/h5-10H,3-4,11H2,1-2H3
InChIKeyWVYYMRGRJYJJIS-UHFFFAOYSA-N
XLogP4.26
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[N-[(2,4-difluorophenyl)methyl]-2-methyl-4-nitroanilino]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[N-[(2,4-difluorophenyl)methyl]-2-methyl-4-nitroanilino]prop-2-enoate?
The IUPAC name of ethyl 2-[N-[(2,4-difluorophenyl)methyl]-2-methyl-4-nitroanilino]prop-2-enoate (CID 142911447) is ethyl 2-[N-[(2,4-difluorophenyl)methyl]-2-methyl-4-nitroanilino]prop-2-enoate.
What is the SMILES notation for ethyl 2-[N-[(2,4-difluorophenyl)methyl]-2-methyl-4-nitroanilino]prop-2-enoate?
The canonical SMILES for ethyl 2-[N-[(2,4-difluorophenyl)methyl]-2-methyl-4-nitroanilino]prop-2-enoate is C=C(C(=O)OCC)N(Cc1ccc(F)cc1F)c1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of ethyl 2-[N-[(2,4-difluorophenyl)methyl]-2-methyl-4-nitroanilino]prop-2-enoate?
The InChIKey is WVYYMRGRJYJJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O4/c1-4-27-19(24)13(3)22(11-14-5-6-15(20)10-17(14)21)18-8-7-16(23(25)26)9-12(18)2/h5-10H,3-4,11H2,1-2H3.
What are the key properties of ethyl 2-[N-[(2,4-difluorophenyl)methyl]-2-methyl-4-nitroanilino]prop-2-enoate?
ethyl 2-[N-[(2,4-difluorophenyl)methyl]-2-methyl-4-nitroanilino]prop-2-enoate has a molecular weight of 376.36 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[N-[(2,4-difluorophenyl)methyl]-2-methyl-4-nitroanilino]prop-2-enoate is sourced from PubChem (CID 142911447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).